Magnesium in PDB 3q2h: ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4

The structure of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4, PDB code: 3q2h was solved by S.Gerhardt, D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.70 / 2.33
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.859, 63.328, 110.844, 90.00, 91.24, 90.00
R / Rfree (%)	23.6 / 29.7

The structure of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Nickel	(Ni)	14 atoms
Zinc	(Zn)	2 atoms
Cadmium	(Cd)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Magnesium atom in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 (pdb code 3q2h). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4, PDB code: 3q2h:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg610 b:75.7 occ:1.00 ND1 A:HIS87 2.8 80.1 1.0 CE1 A:HIS87 3.6 82.8 1.0 NZ A:LYS56 3.6 71.0 1.0 CG A:HIS87 3.7 77.8 1.0 CB A:HIS87 3.9 76.3 1.0 CA A:HIS87 4.1 77.0 1.0 O A:HOH361 4.5 92.7 1.0 CE A:LYS56 4.5 66.6 1.0 O A:HIS87 4.5 77.0 1.0 NE2 A:HIS87 4.7 82.2 1.0 CD2 A:HIS87 4.8 80.2 1.0 C A:HIS87 4.8 76.8 1.0 CD1 A:LEU58 5.0 58.4 1.0

Magnesium binding site 2 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg621 b:79.8 occ:1.00 OD1 A:ASN290 2.4 89.2 1.0 CD2 A:HIS187 3.0 87.5 1.0 OD2 A:ASP278 3.1 78.6 1.0 CG A:ASN290 3.3 91.0 1.0 ND2 A:ASN290 3.7 92.6 1.0 CG A:HIS187 3.8 88.1 1.0 NE2 A:HIS187 3.8 87.1 1.0 CG A:ASP278 4.1 78.5 1.0 CB A:HIS187 4.2 87.6 1.0 O A:HOH326 4.2 78.4 1.0 CB A:ASN290 4.5 91.0 1.0 OD1 A:ASP278 4.5 80.1 1.0 CA A:ASN290 4.7 89.8 1.0 ND1 A:HIS187 4.8 90.2 1.0 CE1 A:HIS187 4.8 89.6 1.0

Magnesium binding site 3 out of 3 in the ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of ADAMTS1 in Complex with N-Hydroxyformamide Inhibitors of Adam-TS4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg616 b:70.3 occ:1.00 OD2 B:ASP278 2.3 88.4 1.0 OD1 B:ASN290 2.3 0.2 1.0 CD2 B:HIS187 3.0 0.5 1.0 CG B:ASP278 3.1 86.2 1.0 OD1 B:ASP278 3.2 85.9 1.0 CG B:HIS187 3.3 0.7 1.0 NE2 B:HIS187 3.4 0.3 1.0 CG B:ASN290 3.5 0.3 1.0 ND1 B:HIS187 3.9 0.6 1.0 CE1 B:HIS187 3.9 0.6 1.0 CB B:HIS187 3.9 0.8 1.0 CA B:ASN290 4.2 1.0 1.0 ND2 B:ASN290 4.4 0.4 1.0 CB B:ASN290 4.4 0.7 1.0 N B:ASN290 4.4 0.6 1.0 CB B:ASP278 4.5 85.4 1.0 CZ B:PHE145 5.0 86.8 1.0

C.De Savi, A.Pape, J.G.Cumming, A.Ting, P.D.Smith, J.N.Burrows, M.Mills, C.Davies, S.Lamont, D.Milne, C.Cook, P.Moore, Y.Sawyer, S.Gerhardt. The Design and Synthesis of Novel N-Hydroxyformamide Inhibitors of Adam-TS4 For the Treatment of Osteoarthritis Bioorg.Med.Chem.Lett. V. 21 1376 2011.
ISSN: ISSN 0960-894X
PubMed: 21300546
DOI: 10.1016/J.BMCL.2011.01.036